5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

C18H17N3O6 — CID 142496914

IUPAC5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H17N3O6/c1-24-13-6-4-5-11(7-13)8-16-19-18(27-20-16)12-9-14(21(22)23)17(26-3)15(10-12)25-2/h4-7,9-10H,8H2,1-3H3
InChIKeyVYGIUOAFOSNVIG-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.26
Rot. Bonds7

About 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 142496914) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID142496914
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H17N3O6/c1-24-13-6-4-5-11(7-13)8-16-19-18(27-20-16)12-9-14(21(22)23)17(26-3)15(10-12)25-2/h4-7,9-10H,8H2,1-3H3
InChIKeyVYGIUOAFOSNVIG-UHFFFAOYSA-N
XLogP3.26
TPSA109.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
5-(3,4-dimethoxy-5-nitrophenyl)-3-(1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazole
CID 46201932
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-(1H-indazol-4-yl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 166213401
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079231
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
5-(4-chlorophenyl)-3-[(4-methoxy-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 35499288
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62627840
3-[[4-[5,7-dinitro-2-(3,4,5-trimethoxyphenyl)quinolin-3-yl]phenoxy]methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 139594016

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 142496914) is 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1cccc(Cc2noc(-c3cc(OC)c(OC)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is VYGIUOAFOSNVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-24-13-6-4-5-11(7-13)8-16-19-18(27-20-16)12-9-14(21(22)23)17(26-3)15(10-12)25-2/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 371.35 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 142496914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).